sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine

C19H24N7NaO — CID 158731420

IUPACsodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine
SMILESCCO/C=C/C#N.NCc1cccnc1.Nc1ccn(-c2cccnc2)n1.[H-].[Na+]
InChIInChI=1S/C8H8N4.C6H8N2.C5H7NO.Na.H/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;7-4-6-2-1-3-8-5-6;1-2-7-5-3-4-6;;/h1-6H,(H2,9,11);1-3,5H,4,7H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;
InChIKeyDQNKCNKAFLTVPP-DDBCBOQRSA-N
MW389.44 g/mol
LogP-0.43
Rot. Bonds4

About sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine

sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine (PubChem CID 158731420) has the molecular formula C19H24N7NaO and a molecular weight of 389.44 g/mol. Its IUPAC name is sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine.

Molecular Properties

Compound Namesodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine
PubChem CID158731420
Molecular FormulaC19H24N7NaO
Molecular Weight389.44 g/mol
Exact Mass389.19
IUPAC Namesodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine
SMILESCCO/C=C/C#N.NCc1cccnc1.Nc1ccn(-c2cccnc2)n1.[H-].[Na+]
InChIInChI=1S/C8H8N4.C6H8N2.C5H7NO.Na.H/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;7-4-6-2-1-3-8-5-6;1-2-7-5-3-4-6;;/h1-6H,(H2,9,11);1-3,5H,4,7H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;
InChIKeyDQNKCNKAFLTVPP-DDBCBOQRSA-N
XLogP-0.43
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 126772250
Methoxyethane;4-[1-[5-[1,1,1-trifluoro-4-(methylamino)butan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine
CID 155730313
5-[[[1-(2-fluoro-4-pyridinyl)pyrazol-4-yl]amino]methyl]-N-(2-methoxyethyl)-N-methylpyridin-2-amine
CID 146150326
5-[(4-Cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile
CID 58106117
5-[(4-Cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 58106125
5-[[6-[Bis(2-hydroxyethyl)amino]-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
CID 58106135
5-[[2,6-Bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile
CID 58106220
5-[[6-(Dimethylamino)-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
CID 58106230
2-[5-Amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol
CID 58810837
1-(Pyridin-3-ylmethyl)pyrazole-4,5-diamine
CID 58830838
4-Isocyano-1-(3-methyl-4-pyridinyl)pyrazol-5-amine
CID 59279556
4-methyl-1-(pyridin-3-yl)-1H-pyrazol-3-amine
CID 64040708

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine?
The IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine (CID 158731420) is sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine.
What is the SMILES notation for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine?
The canonical SMILES for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine is CCO/C=C/C#N.NCc1cccnc1.Nc1ccn(-c2cccnc2)n1.[H-].[Na+].
What is the InChIKey of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine?
The InChIKey is DQNKCNKAFLTVPP-DDBCBOQRSA-N. The full InChI is InChI=1S/C8H8N4.C6H8N2.C5H7NO.Na.H/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;7-4-6-2-1-3-8-5-6;1-2-7-5-3-4-6;;/h1-6H,(H2,9,11);1-3,5H,4,7H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;.
What are the key properties of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine?
sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine has a molecular weight of 389.44 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine is sourced from PubChem (CID 158731420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).